Cassaine
[CAS# 468-76-8]

Identification

• Name: Cassaine
• Synonyms: (2E)-2-(7-Hydroxy-1,4B,8,8-Tetramethyl-10-Oxo-1,3,4,4A,5,6,7,8A,9,10A-Decahydrophenanthren-2-Ylidene)Acetic Acid 2-Dimethylaminoethyl Ester Hydrochloride; (2E)-2-(7-Hydroxy-10-Keto-1,4B,8,8-Tetramethyl-1,3,4,4A,5,6,7,8A,9,10A-Decahydrophenanthren-2-Ylidene)Acetic Acid 2-Dimethylaminoethyl Ester Hydrochloride; 2-Dimethylaminoethyl (2E)-2-(7-Hydroxy-1,4B,8,8-Tetramethyl-10-Oxo-1,3,4,4A,5,6,7,8A,9,10A-Decahydrophenanthren-2-Ylidene)Ethanoate Hydrochloride
• Molecular Weight: 442.04
• CAS Registry Number: 468-76-8
• SMILES: [H+].C(OC(=O)\C=C/3C(C2C(C1(C(C(C(O)CC1)(C)C)CC2=O)C)CC3)C)CN(C)C.[Cl-]
• InChI: 1S/C24H39NO4.ClH/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;1H/b16-13+
• InChIKey: UQNFMXUHEOLGBU-ZUQRMPMESA-N

Properties

• Boiling point: 517.9°C at 760 mmHg (Cal.)
• Flash point: 267°C (Cal.)